ChemSpider 2D Image | Methyl 4-[2-(4-nitrobenzoyl)hydrazino]-4-oxobutanoate | C12H13N3O6

Methyl 4-[2-(4-nitrobenzoyl)hydrazino]-4-oxobutanoate

  • Molecular FormulaC12H13N3O6
  • Average mass295.248 Da
  • Monoisotopic mass295.080444 Da
  • ChemSpider ID2364944

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[2-(4-Nitrobenzoyl)hydrazino]-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monomethyl ester, 2-(4-nitrobenzoyl)hydrazide [ACD/Index Name]
Methyl 4-[2-(4-nitrobenzoyl)hydrazino]-4-oxobutanoate [ACD/IUPAC Name]
methyl 4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
Methyl-4-[2-(4-nitrobenzoyl)hydrazino]-4-oxobutanoat [German] [ACD/IUPAC Name]
304453-65-4 [RN]
4-[N'-(4-Nitro-benzoyl)-hydrazino]-4-oxo-butyric acid methyl ester
methyl 3-{N-[(4-nitrophenyl)carbonylamino]carbamoyl}propanoate
methyl 4-{2-[(4-nitrophenyl)carbonyl]hydrazinyl}-4-oxobutanoate
MFCD00566244

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00530975 [DBID]
ZINC02937684 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 42.99
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.33
    ACD/KOC (pH 7.4): 42.56
    Polar Surface Area: 130 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 217.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  188.1
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3048e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.526E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -13.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4761
   Biowin2 (Non-Linear Model)     :   0.5956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2510
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3846
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3637 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.97
      Log Koc:  1.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+012  hours   (7.069E+010 days)
    Half-Life from Model Lake : 1.851E+013  hours   (7.711E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37e-006       19.2         1000       
   Water     45.5            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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